| SpectraBase Compound ID | 9Halnej2hSj |
|---|---|
| InChI | InChI=1S/C28H40O5/c1-16(2)20(14-18-13-19(32-8)12-17(3)22(18)30)23(31)24-26(6)10-9-11-27(26,7)28(24)15-21(29)25(4,5)33-28/h12-13,20-21,24,29-30H,1,9-11,14-15H2,2-8H3/t20-,21+,24?,26+,27+,28?/m1/s1 |
| InChIKey | WQCXZBSIYMMXSJ-QHKYIEDBSA-N |
| Mol Weight | 456.6 g/mol |
| Molecular Formula | C28H40O5 |
| Exact Mass | 456.287574 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 9saY0EUBLsQ |
|---|---|
| Name | Neobalearone |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H40O5 |
| InChI | InChI=1S/C28H40O5/c1-16(2)20(14-18-13-19(32-8)12-17(3)22(18)30)23(31)24-26(6)10-9-11-27(26,7)28(24)15-21(29)25(4,5)33-28/h12-13,20-21,24,29-30H,1,9-11,14-15H2,2-8H3/t20-,21+,24?,26+,27+,28?/m1/s1 |
| InChIKey | WQCXZBSIYMMXSJ-QHKYIEDBSA-N |
| Molecular Weight | 456.623 g/mol |
| SMILES | Oc1c(C[C@@](C(C2C3(C[C@@](C(O3)(C)C)(O)[H])[C@@]3([C@]2(CCC3)C)C)=O)(C(=C)C)[H])cc(cc1C)OC |
| SPLASH | splash10-0apl-9100000000-de3d218b9d8fa705f4ae |
| Source of Spectrum | X2-52-968-3 |
| Wiley ID | 1603247 |